MMsINC Database Search


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MMsINC code: MMs00657591

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OC(C)C)=O)c2C)C1

InChI:

InChI=1/C19H20ClNO3/c1-10(2)24-19(23)18-11(3)17-15(21-18)8-12(9-16(17)22)13-6-4-5-7-14(13)20/h4-7,10,12,21H,8-9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4316 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -4.13948	SlogP: 4.45439	Reactive groups: 0

Topological Properties
Globularity: 0.0616009	Sterimol/B1: 2.15859	Sterimol/B2: 3.93586	Sterimol/B3: 4.75301
Sterimol/B4: 7.65118	Sterimol/L: 17.4252

Surface and Volume Properties
Accessible surface: 600.29	Positive charged surface: 342.113	Negative charged surface: 258.177	Volume: 324
Hydrophobic surface: 463.77	Hydrophilic surface: 136.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.